cumyluron_CONF45_water

Title:	cumyluron_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379585
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
cumyluron_CONF45_water
Cl	-2.159165	-0.855517	2.944067
O	1.088737	-1.564622	-0.957458
N	2.041960	-0.564283	0.845940
N	0.321659	-2.066166	1.120304
C	2.870032	0.377090	0.091952
C	2.006257	1.188643	-0.874003
C	4.014029	-0.363279	-0.598359
C	3.469291	1.343354	1.117179
C	2.425019	1.499942	-2.162877
C	0.767821	1.674361	-0.450240
C	1.146373	-1.391828	0.258580
C	-0.976856	-2.500232	0.638275
C	1.627640	2.262485	-3.009622
C	-0.031148	2.431644	-1.292274
C	0.394918	2.728513	-2.581314
C	-1.885904	-1.347818	0.288787
C	-2.444054	-0.520818	1.260875
C	-2.153111	-1.033434	-1.041257
C	-3.232988	0.571944	0.939382
C	-2.940168	0.055128	-1.386921
C	-3.478271	0.860665	-0.394689
H	3.667959	-1.033871	-1.383331
H	4.556501	-0.955386	0.138642
H	4.093373	2.081676	0.615454
H	4.092083	0.809549	1.837569
H	2.691823	1.877325	1.665943
H	1.913068	-0.354524	1.824934
H	3.377584	1.145095	-2.532682
H	0.408779	1.449962	0.547601
H	0.325411	-1.747273	2.078451
H	-1.422691	-3.125352	1.410838
H	-0.849020	-3.139083	-0.233139
H	1.974259	2.483324	-4.011127
H	-0.990819	2.788979	-0.941151
H	-0.229036	3.315309	-3.242822
H	-1.735879	-1.661078	-1.818235
H	-3.651846	1.191849	1.720441
H	-3.128254	0.275616	-2.428953
H	-4.090275	1.714934	-0.651189
H	4.726250	0.333129	-1.040641

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.739632
O2	C11	1.229605
N3	C5	1.463005
N3	H27	1.009476
N3	C11	1.353476
N4	H30	1.009828
N4	C12	1.451519
N4	C11	1.370202
C5	C7	1.527549
C5	C6	1.528985
C5	C8	1.530970
C6	C10	1.396145
C6	C9	1.390491
C7	H40	1.089888
C7	H22	1.088871
C7	H23	1.089971
C8	H25	1.091686
C8	H24	1.089186
C8	H26	1.091203
C9	H28	1.081690
C9	C13	1.390778
C10	H29	1.083952
C10	C14	1.385947
C12	H32	1.088042
C12	C16	1.508830
C12	H31	1.089219
C13	H33	1.082556
C13	C15	1.385725
C14	H34	1.082564
C14	C15	1.389708
C15	H35	1.082239
C16	C18	1.392571
C16	C17	1.392988
C17	C19	1.385606
C18	C20	1.387051
C18	H36	1.082458
C19	C21	1.386820
C19	H37	1.081562
C20	H38	1.081583
C20	C21	1.386712
C21	H39	1.081719

Solvation input


CPCM Dielectric	-0.04255814Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1304.31612044	Eh
Nuclear Repulsion	1849.07472821	Eh
Electronic Energy	-3153.39084866	Eh
One Electron Energy	-5457.21359863	Eh
Two Electron Energy	2303.82274997	Eh
Potential Energy	-2604.15448724	Eh
Kinetic Energy	1299.83836680	Eh
Virial Ratio	2.00344485
Dispersion correction	-0.023414045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.20443	-17.33286	-0.12842
y	7.58641	-6.57693	1.00948
z	-9.98054	11.49576	1.51522
μ [Debye]			4.63936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.31612044	Eh
Final Single Point Energy	-1304.33953449
CPCM Dielectric	-0.04255814	Eh
Nuclear Repulsion	1849.07472821	Eh
Dispersion correction	-0.023414045	Eh

Report data

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